#!/bin/sh

###############################################################################
##
##  FCP EXAMPLE
##
###############################################################################

EXAMPLE_DIR=`pwd`

# check whether echo has the -e option
if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi

$ECHO
$ECHO "run_example_FCP: starting"
$ECHO
$ECHO "This example shows how to use ficticious charge particle (FCP) to"
$ECHO "calculate Al(001) using bc2 & bc3 boundary conditions."
$ECHO

# set the needed environment variables
. ../../../environment_variables

# required executables and pseudopotentials
BIN_LIST="pw.x"
PSEUDO_LIST="Al.pbe-n-van.UPF H.pbe-van_ak.UPF O.pbe-van_ak.UPF"

$ECHO
$ECHO "  executables directory: $BIN_DIR"
$ECHO "  pseudo directory:      $PSEUDO_DIR"
$ECHO "  temporary directory:   $TMP_DIR"
$ECHO "  checking that needed directories and files exist...\c"

# check for directories
for DIR in "$BIN_DIR" "$PSEUDO_DIR" ; do
    if test ! -d $DIR ; then
        $ECHO
        $ECHO "ERROR: $DIR not existent or not a directory"
        $ECHO "Aborting"
        exit 1
    fi
done
for DIR in "$TMP_DIR" "$EXAMPLE_DIR/results" ; do
    if test ! -d $DIR ; then
        mkdir $DIR
    fi
done
cd $EXAMPLE_DIR/results

# check for executables
for FILE in $BIN_LIST ; do
    if test ! -x $BIN_DIR/$FILE ; then
        $ECHO
        $ECHO "ERROR: $BIN_DIR/$FILE not existent or not executable"
        $ECHO "Aborting"
        exit 1
    fi
done

# check for pseudopotentials
for FILE in $PSEUDO_LIST ; do
    if test ! -r $PSEUDO_DIR/$FILE ; then
       $ECHO
       $ECHO "Downloading $FILE to $PSEUDO_DIR...\c"
       echo $WGET $PSEUDO_DIR/$FILE $NETWORK_PSEUDO/$FILE
            $WGET $PSEUDO_DIR/$FILE $NETWORK_PSEUDO/$FILE 2> /dev/null
    fi
    if test $? != 0; then
        $ECHO
        $ECHO "ERROR: $PSEUDO_DIR/$FILE not existent or not readable"
        $ECHO "Aborting"
        exit 1
    fi
done
$ECHO " done"

# how to run executables
PW_COMMAND="$PARA_PREFIX $BIN_DIR/pw.x $PARA_POSTFIX"
$ECHO
$ECHO "  running pw.x     as: $PW_COMMAND"
$ECHO

# constant-mu calculation for Al(001) with ESM bc2 (metal-slab-metal),
# target mu = potential of zero charge (neutral surface)
cat > Al001_bc2_FCP_v00.in << EOF
&control
  calculation='relax',
  restart_mode='from_scratch',
  prefix='Al001_bc2_FCP_v00',
  pseudo_dir = '$PSEUDO_DIR/',
  outdir='$TMP_DIR/',
  tprnfor = .TRUE.
  lfcp = .TRUE.
/
&system
  ibrav = 0,
  nat= 4, ntyp= 1,
  ecutwfc = 20.0,
  occupations='smearing', smearing='mp', degauss=0.03
  assume_isolated='esm', esm_bc='bc2'
/
&electrons
  diagonalization = 'rmm-davidson'
  mixing_beta = 0.3
/
&ions
  ion_dynamics = 'bfgs'
/
&fcp
  fcp_mu = -4.2510,
  fcp_dynamics = 'bfgs',
  fcp_conv_thr = 1.d-2,
  freeze_all_atoms = .TRUE.
/
ATOMIC_SPECIES
  Al  26.981538   Al.pbe-n-van.UPF
CELL_PARAMETERS angstrom
  5.7269000760    0.0000000000    0.0000000000
  0.0000000000    5.7269000760    0.0000000000
  0.0000000000    0.0000000000   11.9999975199
ATOMIC_POSITIONS angstrom
Al   0.0000000000    0.0000000000    0.0000000000
Al   2.8634500380    0.0000000000    0.0000000000
Al   0.0000000000    2.8634500380    0.0000000000
Al   2.8634500380    2.8634500380    0.0000000000
K_POINTS automatic
  6 6 1 1 1 0
EOF
$ECHO "  running the constant-mu calculation for Al(001) with ESM bc2 (metal-slab-metal)"
$ECHO "  (target mu = 0V vs pzc)...\c"
$PW_COMMAND < Al001_bc2_FCP_v00.in > Al001_bc2_FCP_v00.out
check_failure $?
$ECHO " done"
mv $TMP_DIR/Al001_bc2_FCP_v00.esm1 $TMP_DIR/Al001_bc2_FCP_v00.xml .

# constant-mu calculation for Al(001) with ESM bc2 (metal-slab-metal),
# target mu = +0.5V vs pzc
cat > Al001_bc2_FCP_vp05.in << EOF
&control
  calculation='relax',
  restart_mode='from_scratch',
  prefix='Al001_bc2_FCP_vp05',
  pseudo_dir = '$PSEUDO_DIR/',
  outdir='$TMP_DIR/',
  tprnfor = .TRUE.
  lfcp = .TRUE.
/
&system
  ibrav = 0,
  nat= 4, ntyp= 1,
  ecutwfc = 20.0,
  occupations='smearing', smearing='mp', degauss=0.03
  assume_isolated='esm', esm_bc='bc2'
/
&electrons
  diagonalization = 'rmm-davidson'
  mixing_beta = 0.3
/
&ions
  ion_dynamics = 'bfgs'
/
&fcp
  fcp_mu = -4.7510,
  fcp_dynamics = 'bfgs',
  fcp_conv_thr = 1.d-2,
  freeze_all_atoms = .TRUE.
/
ATOMIC_SPECIES
  Al  26.981538   Al.pbe-n-van.UPF
CELL_PARAMETERS angstrom
  5.7269000760    0.0000000000    0.0000000000
  0.0000000000    5.7269000760    0.0000000000
  0.0000000000    0.0000000000   11.9999975199
ATOMIC_POSITIONS angstrom
Al   0.0000000000    0.0000000000    0.0000000000
Al   2.8634500380    0.0000000000    0.0000000000
Al   0.0000000000    2.8634500380    0.0000000000
Al   2.8634500380    2.8634500380    0.0000000000
K_POINTS automatic
  6 6 1 1 1 0
EOF
$ECHO "  running the constant-mu calculation for Al(001) with ESM bc2 (metal-slab-metal)"
$ECHO "  (target mu = +0.5V vs pzc)...\c"
$PW_COMMAND < Al001_bc2_FCP_vp05.in > Al001_bc2_FCP_vp05.out
check_failure $?
$ECHO " done"
mv $TMP_DIR/Al001_bc2_FCP_vp05.esm1 $TMP_DIR/Al001_bc2_FCP_vp05.xml .

# constant-mu calculation for Al(001) with ESM bc2 (metal-slab-metal),
# target mu = -0.5V vs pzc
cat > Al001_bc2_FCP_vm05.in << EOF
&control
  calculation='relax',
  restart_mode='from_scratch',
  prefix='Al001_bc2_FCP_vm05',
  pseudo_dir = '$PSEUDO_DIR/',
  outdir='$TMP_DIR/',
  tprnfor = .TRUE.
  lfcp = .TRUE.
/
&system
  ibrav = 0,
  nat= 4, ntyp= 1,
  ecutwfc = 20.0,
  occupations='smearing', smearing='mp', degauss=0.03
  assume_isolated='esm', esm_bc='bc2'
/
&electrons
  diagonalization = 'rmm-davidson'
  mixing_beta = 0.3
/
&ions
  ion_dynamics = 'bfgs'
/
&fcp
  fcp_mu = -3.7510,
  fcp_dynamics = 'bfgs',
  fcp_conv_thr = 1.d-2,
  freeze_all_atoms = .TRUE.
/
ATOMIC_SPECIES
  Al  26.981538   Al.pbe-n-van.UPF
CELL_PARAMETERS angstrom
  5.7269000760    0.0000000000    0.0000000000
  0.0000000000    5.7269000760    0.0000000000
  0.0000000000    0.0000000000   11.9999975199
ATOMIC_POSITIONS angstrom
Al   0.0000000000    0.0000000000    0.0000000000
Al   2.8634500380    0.0000000000    0.0000000000
Al   0.0000000000    2.8634500380    0.0000000000
Al   2.8634500380    2.8634500380    0.0000000000
K_POINTS automatic
  6 6 1 1 1 0
EOF
$ECHO "  running the constant-mu calculation for Al(001) with ESM bc2 (metal-slab-metal)"
$ECHO "  (target mu = -0.5V vs pzc)...\c"
$PW_COMMAND < Al001_bc2_FCP_vm05.in > Al001_bc2_FCP_vm05.out
check_failure $?
$ECHO " done"
mv $TMP_DIR/Al001_bc2_FCP_vm05.esm1 $TMP_DIR/Al001_bc2_FCP_vm05.xml .

# constant-mu calculation for Al(001) with ESM bc3 (vacuum-slab-metal),
# target mu = potential of zero charge (neutral surface)
cat > Al001_bc3_FCP_v00.in << EOF
&control
  calculation='relax',
  restart_mode='from_scratch',
  prefix='Al001_bc3_FCP_v00',
  pseudo_dir = '$PSEUDO_DIR/',
  outdir='$TMP_DIR/',
  tprnfor = .TRUE.
  lfcp = .TRUE.
/
&system
  ibrav = 0,
  nat= 4, ntyp= 1,
  ecutwfc = 20.0,
  occupations='smearing', smearing='mp', degauss=0.03
  assume_isolated='esm', esm_bc='bc3'
/
&electrons
  diagonalization = 'rmm-davidson'
  mixing_beta = 0.3
/
&ions
  ion_dynamics = 'bfgs'
/
&fcp
  fcp_mu = -4.2490,
  fcp_dynamics = 'bfgs',
  fcp_conv_thr = 1.d-2,
  freeze_all_atoms = .TRUE.
/
ATOMIC_SPECIES
  Al  26.981538   Al.pbe-n-van.UPF
CELL_PARAMETERS angstrom
  5.7269000760    0.0000000000    0.0000000000
  0.0000000000    5.7269000760    0.0000000000
  0.0000000000    0.0000000000   11.9999975199
ATOMIC_POSITIONS angstrom
Al   0.0000000000    0.0000000000    0.0000000000
Al   2.8634500380    0.0000000000    0.0000000000
Al   0.0000000000    2.8634500380    0.0000000000
Al   2.8634500380    2.8634500380    0.0000000000
K_POINTS automatic
  6 6 1 1 1 0
EOF
$ECHO "  running the constant-mu calculation for Al(001) with ESM bc3 (vacuum-slab-metal)"
$ECHO "  (target mu = 0V vs pzc)...\c"
$PW_COMMAND < Al001_bc3_FCP_v00.in > Al001_bc3_FCP_v00.out
check_failure $?
$ECHO " done"
mv $TMP_DIR/Al001_bc3_FCP_v00.esm1 $TMP_DIR/Al001_bc3_FCP_v00.xml .

# constant-mu calculation for Al(001) with ESM bc3 (vacuum-slab-metal),
# target mu = +0.5V vs pzc
cat > Al001_bc3_FCP_vp05.in << EOF
&control
  calculation='relax',
  restart_mode='from_scratch',
  prefix='Al001_bc3_FCP_vp05',
  pseudo_dir = '$PSEUDO_DIR/',
  outdir='$TMP_DIR/',
  tprnfor = .TRUE.
  lfcp = .TRUE.
/
&system
  ibrav = 0,
  nat= 4, ntyp= 1,
  ecutwfc = 20.0,
  occupations='smearing', smearing='mp', degauss=0.03
  assume_isolated='esm', esm_bc='bc3'
/
&electrons
  diagonalization = 'rmm-davidson'
  mixing_beta = 0.3
/
&ions
  ion_dynamics = 'bfgs'
/
&fcp
  fcp_mu = -4.7490,
  fcp_dynamics = 'bfgs',
  fcp_conv_thr = 1.d-2,
  freeze_all_atoms = .TRUE.
/
ATOMIC_SPECIES
  Al  26.981538   Al.pbe-n-van.UPF
CELL_PARAMETERS angstrom
  5.7269000760    0.0000000000    0.0000000000
  0.0000000000    5.7269000760    0.0000000000
  0.0000000000    0.0000000000   11.9999975199
ATOMIC_POSITIONS angstrom
Al   0.0000000000    0.0000000000    0.0000000000
Al   2.8634500380    0.0000000000    0.0000000000
Al   0.0000000000    2.8634500380    0.0000000000
Al   2.8634500380    2.8634500380    0.0000000000
K_POINTS automatic
  6 6 1 1 1 0
EOF
$ECHO "  running the constant-mu calculation for Al(001) with ESM bc3 (vacuum-slab-metal)"
$ECHO "  (target mu = +0.5V vs pzc)...\c"
$PW_COMMAND < Al001_bc3_FCP_vp05.in > Al001_bc3_FCP_vp05.out
check_failure $?
$ECHO " done"
mv $TMP_DIR/Al001_bc3_FCP_vp05.esm1 $TMP_DIR/Al001_bc3_FCP_vp05.xml .

# constant-mu calculation for Al(001) with ESM bc3 (vacuum-slab-metal),
# target mu = -0.5V vs pzc
cat > Al001_bc3_FCP_vm05.in << EOF
&control
  calculation='relax',
  restart_mode='from_scratch',
  prefix='Al001_bc3_FCP_vm05',
  pseudo_dir = '$PSEUDO_DIR/',
  outdir='$TMP_DIR/',
  tprnfor = .TRUE.
  lfcp = .TRUE.
/
&system
  ibrav = 0,
  nat= 4, ntyp= 1,
  ecutwfc = 20.0,
  occupations='smearing', smearing='mp', degauss=0.03
  assume_isolated='esm', esm_bc='bc3'
/
&electrons
  diagonalization = 'rmm-davidson'
  mixing_beta = 0.3
/
&ions
  ion_dynamics = 'bfgs'
/
&fcp
  fcp_mu = -3.7490,
  fcp_dynamics = 'bfgs',
  fcp_conv_thr = 1.d-2,
  freeze_all_atoms = .TRUE.
/
ATOMIC_SPECIES
  Al  26.981538   Al.pbe-n-van.UPF
CELL_PARAMETERS angstrom
  5.7269000760    0.0000000000    0.0000000000
  0.0000000000    5.7269000760    0.0000000000
  0.0000000000    0.0000000000   11.9999975199
ATOMIC_POSITIONS angstrom
Al   0.0000000000    0.0000000000    0.0000000000
Al   2.8634500380    0.0000000000    0.0000000000
Al   0.0000000000    2.8634500380    0.0000000000
Al   2.8634500380    2.8634500380    0.0000000000
K_POINTS automatic
  6 6 1 1 1 0
EOF
$ECHO "  running the constant-mu calculation for Al(001) with ESM bc3 (vacuum-slab-metal)"
$ECHO "  (target mu = -0.5V vs pzc)...\c"
$PW_COMMAND < Al001_bc3_FCP_vm05.in > Al001_bc3_FCP_vm05.out
check_failure $?
$ECHO " done"
mv $TMP_DIR/Al001_bc3_FCP_vm05.esm1 $TMP_DIR/Al001_bc3_FCP_vm05.xml .

# clean TMP_DIR
$ECHO "  cleaning $TMP_DIR...\c"
rm -rf $TMP_DIR/
$ECHO " done"

$ECHO
$ECHO "run_example_FCP: done"
